(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate

C18H19ClFNO7S — CID 89161874

IUPAC(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate
SMILESC[C@@H](C=O)OC(=O)OCN(c1ccc(F)cc1Cl)S(=O)(=O)C1CCCC=C1C=O
InChIInChI=1S/C18H19ClFNO7S/c1-12(9-22)28-18(24)27-11-21(16-7-6-14(20)8-15(16)19)29(25,26)17-5-3-2-4-13(17)10-23/h4,6-10,12,17H,2-3,5,11H2,1H3/t12-,17?/m0/s1
InChIKeyVVGYFXLSEKMWFY-WHUIICBVSA-N
MW447.87 g/mol
LogP2.99
Rot. Bonds8

About (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate

(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate (PubChem CID 89161874) has the molecular formula C18H19ClFNO7S and a molecular weight of 447.87 g/mol. Its IUPAC name is (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate.

Molecular Properties

Compound Name(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate
PubChem CID89161874
Molecular FormulaC18H19ClFNO7S
Molecular Weight447.87 g/mol
Exact Mass447.06
IUPAC Name(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate
SMILESC[C@@H](C=O)OC(=O)OCN(c1ccc(F)cc1Cl)S(=O)(=O)C1CCCC=C1C=O
InChIInChI=1S/C18H19ClFNO7S/c1-12(9-22)28-18(24)27-11-21(16-7-6-14(20)8-15(16)19)29(25,26)17-5-3-2-4-13(17)10-23/h4,6-10,12,17H,2-3,5,11H2,1H3/t12-,17?/m0/s1
InChIKeyVVGYFXLSEKMWFY-WHUIICBVSA-N
XLogP2.99
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[acetyloxymethyl-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 24897627
ethyl 6-[(2-chloro-4-fluorophenyl)-[(4-nitrophenyl)methoxycarbonyl]sulfamoyl]cyclohexene-1-carboxylate
CID 155560601
(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate
CID 173121207
(2R)-2-benzyl-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1,2-dicarboxylic acid
CID 87617241
4-(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)-4-oxobutanoic acid;ethyl 6-[(2-chloro-4-fluorophenyl)-[4-oxo-4-(2,2,2-trichloroethoxy)butanoyl]sulfamoyl]cyclohexene-1-carboxylate
CID 159212021
ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251
[(1R)-1-(4-nitrophenyl)ethyl] (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11634422
N-(2-chloro-4-fluorophenyl)-N-ethylsulfonyl-2-methylpropanamide
CID 173273757
ethyl 6-[chloro-(4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 87625798
N-[(2R)-1-aminopropan-2-yl]-2-chloro-4-fluorobenzamide
CID 104873137
(6R)-6-[(2-chloro-4-fluorophenyl)methylsulfonyl]cyclohexene-1-thiol
CID 161332842

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate?
The IUPAC name of (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate (CID 89161874) is (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate.
What is the SMILES notation for (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate?
The canonical SMILES for (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate is C[C@@H](C=O)OC(=O)OCN(c1ccc(F)cc1Cl)S(=O)(=O)C1CCCC=C1C=O.
What is the InChIKey of (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate?
The InChIKey is VVGYFXLSEKMWFY-WHUIICBVSA-N. The full InChI is InChI=1S/C18H19ClFNO7S/c1-12(9-22)28-18(24)27-11-21(16-7-6-14(20)8-15(16)19)29(25,26)17-5-3-2-4-13(17)10-23/h4,6-10,12,17H,2-3,5,11H2,1H3/t12-,17?/m0/s1.
What are the key properties of (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate?
(2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate has a molecular weight of 447.87 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-N-(2-formylcyclohex-2-en-1-yl)sulfonylanilino)methyl [(2S)-1-oxopropan-2-yl] carbonate is sourced from PubChem (CID 89161874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).